3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
2.8688 -1.2938 0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2627 2.4181 0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2486 -2.3705 0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 0.4069 0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 0.0126 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 0.0568 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 0.0394 0.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3871 0.0453 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 0.4642 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -1.1680 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 1.2476 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 1.2368 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 -1.1788 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 0.0235 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5116 3.6125 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 -3.5526 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -0.7978 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 0.9553 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 0.6798 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 -0.2101 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 1.4878 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2960 -2.0697 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 2.1585 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -1.8698 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9625 0.6843 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 0.9334 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1787 4.4538 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 3.7157 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 3.6881 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 -4.4047 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -3.6464 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 -3.6187 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
4.2 InChl
InChI=1S/C11H16O5/c1-15-9-4-7(3-8(13)6-12)5-10(16-2)11(9)14/h4-5,8,12-14H,3,6H2,1-2H3
4.3 InChlKey
IMVVRJZYFJNFBX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CC(CO)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
